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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3883700     -129.7447655     0.3563955     0.0000000 129.7447655
cm-1   2630.7     3090.8     -460.1      
eV -3520.837 0.326 -3520.510 -3530.535 0.383 -3530.151 9.698 -0.057 9.641 0.000 3530.535
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).